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            Generalizing Neural Wave Functions
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            Generalizing Neural Wave Functions

            Jul 24, 2023

            Speakers

            NG

            Nicholas Gao

            Speaker · 0 followers

            SG

            Stephan Günnemann

            Speaker · 2 followers

            About

            Recent neural network-based wave functions have achieved state-of-the-art accuracies in modeling ab-initio ground-state potential energy surface. However, these networks can only solve different spatial arrangements of the same set of atoms. To overcome this limitation, we present Graph-learned orbital embeddings (Globe), a neural network-based reparametrization method that can adapt neural wave functions to different molecules. By combining a localization method for molecular orbitals with spat…

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            ICML 2023

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